General Information of the Compound
| Compound ID |
CP0448854
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| Compound Name |
3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-3-methyl-1-benzofuran-2-yl]propanoic acid
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| Structure |
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| Formula |
C29H26ClN3O5
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| Molecular Weight |
531.996
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| Canonical SMILES |
Cc1c(CCC(O)=O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)c12
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| InChI |
InChI=1S/C29H26ClN3O5/c1-17-23(10-11-26(34)35)37-25-9-8-20(30)28(27(17)25)38-24-12-13-31-16-19(24)29(36)33-15-14-32(18-6-7-18)21-4-2-3-5-22(21)33/h2-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,1H3,(H,34,35)
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| InChIKey |
KBEYTIZTXJACDD-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1